toff 0.1.0

toff is a python package to get topologies from the OpenFF initiative

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Description

TOFF (Topologies from OpenFF) is a python package initially developed to get topologies from the OpenFF initiative. It was strongly inspired in this Aniket’s script. Since version 0.1.0 it is alos possible to get GAFF and Espaloma parameters by using EspalomaTemplateGenerator and GAFFTemplateGenerator from openmmforcefields.generators.

You can try it out prior to any installation on Binder.

Documentation

The installation instructions, documentation and tutorials can be found online on ReadTheDocs.

Issues

If you have found a bug, please open an issue on the GitHub Issues.

Discussion

If you have questions on how to use TOFF, or if you want to give feedback or share ideas and new features, please head to the GitHub Discussions.

Citing TOFF

Please refer to the citation page on the documentation.

Foundings

This project received foundings from Marie Skłodowska-Curie Actions. It was developed in the Computational Biophysics Group of Saarland University.